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- ChemComp-HPK: (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: HPK
NameName: (3E)-2,6-dioxo-6-phenylhex-3-enoate

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Chemical information

Composition
Formula: C12H9O4 / Number of atoms: 25 / Formula weight: 217.197 / Formal charge: -1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: HPK / Ideal coordinates details: Corina V3.40
History
Create componentMay 14, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(c1ccccc1)C\C=C\C(=O)C([O-])=O
CACTVS 3.341[O-]C(=O)C(=O)C=CCC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)CC=CC(=O)C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-]C(=O)C(=O)/C=C/CC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)C\C=C\C(=O)C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+

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InChIKey

InChI 1.03QPGAZPBFRAAJBD-XBXARRHUSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(3E)-2,6-dioxo-6-phenylhex-3-enoate
OpenEye OEToolkits 1.5.0(E)-2,6-dioxo-6-phenyl-hex-3-enoate

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PDB entries

Showing all 5 items

PDB-2puh:
Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with its substrate HOPDA

PDB-2wug:
Crystal structure of S114A mutant of HsaD from Mycobacterium tuberculosis in complex with HOPDA

PDB-3v1m:
Crystal Structure of the S112A/H265Q mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, after exposure to its substrate HOPDA

PDB-3v1n:
Crystal Structure of the H265Q mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, after exposure to its substrate HOPDA

PDB-4lye:
Crystal structure of the S105A mutant of a C-C hydrolase, DxnB2 from Sphingomonas wittichii RW1, in complex with substrate HOPDA

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